[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

C24H20F2N2O4 — CID 46695935

About [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (PubChem CID 46695935) has the molecular formula C24H20F2N2O4 and a molecular weight of 438.43 g/mol. Its IUPAC name is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
• PubChem CID: 46695935
• Molecular Formula: C24H20F2N2O4
• Molecular Weight: 438.43 g/mol
• Exact Mass: 438.14
• IUPAC Name: [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
• SMILES: Cc1cc(C(=O)COC(=O)C2CC(=O)Nc3cc(F)ccc32)c(C)n1-c1cccc(F)c1
• InChI: InChI=1S/C24H20F2N2O4/c1-13-8-19(14(2)28(13)17-5-3-4-15(25)9-17)22(29)12-32-24(31)20-11-23(30)27-21-10-16(26)6-7-18(20)21/h3-10,20H,11-12H2,1-2H3,(H,27,30)
• InChIKey: KZLIGXYVIHDVEJ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.43
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?

The IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (CID 46695935) is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.

What is the SMILES notation for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?

The canonical SMILES for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is Cc1cc(C(=O)COC(=O)C2CC(=O)Nc3cc(F)ccc32)c(C)n1-c1cccc(F)c1.

What is the InChIKey of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?

The InChIKey is KZLIGXYVIHDVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O4/c1-13-8-19(14(2)28(13)17-5-3-4-15(25)9-17)22(29)12-32-24(31)20-11-23(30)27-21-10-16(26)6-7-18(20)21/h3-10,20H,11-12H2,1-2H3,(H,27,30).

What are the key properties of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate has a molecular weight of 438.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is sourced from PubChem (CID 46695935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).